14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]

C66H55NSSi — CID 177278280

About 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]

14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene] (PubChem CID 177278280) has the molecular formula C66H55NSSi and a molecular weight of 922.33 g/mol. Its IUPAC name is 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene].

Molecular Properties

• Compound Name: 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]
• PubChem CID: 177278280
• Molecular Formula: C66H55NSSi
• Molecular Weight: 922.33 g/mol
• Exact Mass: 921.38
• IUPAC Name: 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]
• SMILES: CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6cc7c(cc64)sc4ccccc47)c4ccccc4C(C)(C)c4ccccc45)cc31)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C66H55NSSi/c1-63(2,3)40-29-32-45-46-33-30-41(64(4,5)6)36-61(46)69(60(45)35-40)59-28-18-10-20-44(59)47-34-31-42(37-62(47)69)67-55-26-16-15-25-53(55)66(54-38-48-43-19-9-17-27-57(43)68-58(48)39-56(54)67)51-23-13-11-21-49(51)65(7,8)50-22-12-14-24-52(50)66/h9-39H,1-8H3
• InChIKey: BEQQJYUOOPWDPV-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.33
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]?

The IUPAC name of 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene] (CID 177278280) is 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene].

What is the SMILES notation for 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]?

The canonical SMILES for 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene] is CC(C)(C)c1ccc2c(c1)[Si]1(c3ccccc3-c3ccc(N4c5ccccc5C5(c6cc7c(cc64)sc4ccccc47)c4ccccc4C(C)(C)c4ccccc45)cc31)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]?

The InChIKey is BEQQJYUOOPWDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55NSSi/c1-63(2,3)40-29-32-45-46-33-30-41(64(4,5)6)36-61(46)69(60(45)35-40)59-28-18-10-20-44(59)47-34-31-42(37-62(47)69)67-55-26-16-15-25-53(55)66(54-38-48-43-19-9-17-27-57(43)68-58(48)39-56(54)67)51-23-13-11-21-49(51)65(7,8)50-22-12-14-24-52(50)66/h9-39H,1-8H3.

What are the key properties of 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene]?

14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene] has a molecular weight of 922.33 g/mol, XLogP of 14.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3',7'-ditert-butyl-5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-9',9'-dimethylspiro[10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,10'-anthracene] is sourced from PubChem (CID 177278280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).